16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene

C60H43N5 — CID 145403925

IUPAC16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene
SMILESC/C=C\C=C/C=C/c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(N5c6cc7c(cc6C6C=CC=CC65)c5cc6ccccc6cc5n7-c5ccccc5)cccc4c3)n2)cc1
InChIInChI=1S/C60H43N5/c1-2-3-4-5-8-18-40-29-31-42(32-30-40)59-61-58(41-19-9-6-10-20-41)62-60(63-59)46-33-34-48-45(35-46)23-17-28-53(48)65-54-27-16-15-26-49(54)51-38-52-50-36-43-21-13-14-22-44(43)37-55(50)64(56(52)39-57(51)65)47-24-11-7-12-25-47/h2-39,49,54H,1H3/b3-2-,5-4-,18-8+
InChIKeyNAWBYPBEEMWDQB-MIBMPRHWSA-N
MW834.04 g/mol
LogP15.15
Rot. Bonds8

About 16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene

16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene (PubChem CID 145403925) has the molecular formula C60H43N5 and a molecular weight of 834.04 g/mol. Its IUPAC name is 16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene.

Molecular Properties

Compound Name16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene
PubChem CID145403925
Molecular FormulaC60H43N5
Molecular Weight834.04 g/mol
Exact Mass833.35
IUPAC Name16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene
SMILESC/C=C\C=C/C=C/c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(N5c6cc7c(cc6C6C=CC=CC65)c5cc6ccccc6cc5n7-c5ccccc5)cccc4c3)n2)cc1
InChIInChI=1S/C60H43N5/c1-2-3-4-5-8-18-40-29-31-42(32-30-40)59-61-58(41-19-9-6-10-20-41)62-60(63-59)46-33-34-48-45(35-46)23-17-28-53(48)65-54-27-16-15-26-49(54)51-38-52-50-36-43-21-13-14-22-44(43)37-55(50)64(56(52)39-57(51)65)47-24-11-7-12-25-47/h2-39,49,54H,1H3/b3-2-,5-4-,18-8+
InChIKeyNAWBYPBEEMWDQB-MIBMPRHWSA-N
XLogP15.15
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.04
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene with MolForge

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Related Compounds

7-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-5-phenyl-4a,12b-dihydroindolo[2,3-b]carbazole
CID 156571392
9-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 146530782
9-(4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 138743723
12-[4-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 166917528
5-[3-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621945
15,21-diphenyl-11-(3-phenylphenyl)-25-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),6,8,13,17,19(24),20,22,26-undecaene
CID 144969913
4-(4a,9a-dihydrocarbazol-9-yl)-9-[3-[4-[3-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 134187059
7-phenyl-5-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]indolo[2,3-b]carbazole
CID 149169033
5-(4-naphthalen-2-yl-7-phenylquinazolin-2-yl)-11-[3-(4-phenylphenyl)phenyl]-4a,12b-dihydroindolo[3,2-b]carbazole
CID 163882271
5-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4a,11b-dihydrobenzo[b]carbazole
CID 166918804
9-phenyl-2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 144596228
5-[2-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621947

Frequently Asked Questions

What is the IUPAC name of 16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene?
The IUPAC name of 16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene (CID 145403925) is 16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene.
What is the SMILES notation for 16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene?
The canonical SMILES for 16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene is C/C=C\C=C/C=C/c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(N5c6cc7c(cc6C6C=CC=CC65)c5cc6ccccc6cc5n7-c5ccccc5)cccc4c3)n2)cc1.
What is the InChIKey of 16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene?
The InChIKey is NAWBYPBEEMWDQB-MIBMPRHWSA-N. The full InChI is InChI=1S/C60H43N5/c1-2-3-4-5-8-18-40-29-31-42(32-30-40)59-61-58(41-19-9-6-10-20-41)62-60(63-59)46-33-34-48-45(35-46)23-17-28-53(48)65-54-27-16-15-26-49(54)51-38-52-50-36-43-21-13-14-22-44(43)37-55(50)64(56(52)39-57(51)65)47-24-11-7-12-25-47/h2-39,49,54H,1H3/b3-2-,5-4-,18-8+.
What are the key properties of 16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene?
16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene has a molecular weight of 834.04 g/mol, XLogP of 15.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[6-[4-[4-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),18,20-decaene is sourced from PubChem (CID 145403925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).